GENERAL INFO

Title: 000041878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -927.419085852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1015 -1.2036 -2.7203 3.1721

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3139 -117.3306 -130.2633 -2.6080 -17.2144 -1.1739

JOB |

Energies

Energy Value Units
SCF Done: -927.419099621 Eh
Zero-point correction 0.434410 Eh
Thermal correction to Energy 0.460534 Eh
Thermal correction to Enthalpy 0.461478 Eh
Thermal correction to Gibbs Free Energy 0.372342 Eh
Sum of electronic and zero-point Energies -926.984689 Eh
Sum of electronic and thermal Energies -926.958565 Eh
Sum of electronic and thermal Enthalpies -926.957621 Eh
Sum of electronic and thermal Free Energies -927.046758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1109 1.2469 -2.6969 3.1721

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6657 -117.3253 -130.2131 -3.0225 17.5502 1.2739

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